N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide

C22H17N3O4 — CID 1231060

IUPACN-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
SMILESCc1cc(O)ccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O
InChIInChI=1S/C22H17N3O4/c1-13-9-16(26)5-7-19(13)24-20(27)15-4-6-17-18(10-15)22(29)25(21(17)28)12-14-3-2-8-23-11-14/h2-11,26H,12H2,1H3,(H,24,27)
InChIKeySVRIUQSUJSUHOS-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.14
Rot. Bonds4

About N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide

N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide (PubChem CID 1231060) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
PubChem CID1231060
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC NameN-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
SMILESCc1cc(O)ccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O
InChIInChI=1S/C22H17N3O4/c1-13-9-16(26)5-7-19(13)24-20(27)15-4-6-17-18(10-15)22(29)25(21(17)28)12-14-3-2-8-23-11-14/h2-11,26H,12H2,1H3,(H,24,27)
InChIKeySVRIUQSUJSUHOS-UHFFFAOYSA-N
XLogP3.14
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide (CID 1231060) is N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide is Cc1cc(O)ccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O.
What is the InChIKey of N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide?
The InChIKey is SVRIUQSUJSUHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-13-9-16(26)5-7-19(13)24-20(27)15-4-6-17-18(10-15)22(29)25(21(17)28)12-14-3-2-8-23-11-14/h2-11,26H,12H2,1H3,(H,24,27).
What are the key properties of N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide?
N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 1231060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).